Computational Materials Science

Title Publication Date Language Citations
A comparative study of two numerical approaches for solving Kim–Kim–Suzuki phase-field models2023/10/01English
Fitting the charged-optimized many-body potential for the Al-O-Se-Zn system2023/09/01English
Systemic approach in the study of the properties and pressure-induced structural transformations in TaN: First-principles molecular dynamics simulations2023/10/01English
Microstructural insights into the enigmatic network of random fibers: van Wyk’s notions revisited2023/09/01English
Simulation of GaAs nanowire annealing2023/09/01English
Linear scaling of charge transfer versus work function of Ammonia chemisorption on X-metal (X = Ag, Au, Pd, and Pt) surface2023/09/01English
Editorial Board2023/02/01English
Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys2023/02/01English
Molecular dynamics simulation of Au-Ag nanowires under tensile loading2023/03/01English
Simulation toolkit for digital material characterization of large image-based microstructures2023/02/01English
Degradation of molecular structure and residual strength of polycarbonate under cyclic loading: Insights from coarse-grained molecular dynamics simulation2024/05/01English
Structural and electronic properties of medium-sized magnesium cluster anions doped with two beryllium atoms2024/05/01English
Dispersion corrected elastic, electronic and thermoelectric properties of Bi2Se32024/05/01English
Evolution of crystallographic texture and grain boundary network structure during anisotropic grain growth2024/05/01English
A crystal-plasticity-informed Gaussian Process Regression model to capture anisotropy in single crystal shape memory alloys2024/05/01English
Named entity recognition in the perovskite field based on convolutional neural networks and MatBERT2024/05/01English
The AFLOW library of crystallographic prototypes: Part 42024/05/01English
Uncovering the potential of two-dimensional AlB2 monolayer as a negative electrode material for alkali metal ion batteries: A DFT study2024/05/01English
A novel design for refractory complex concentrated alloys based on multi-objective bi-level optimization2024/05/01English
Coarse-grained simulation of thermal conductivity of boron nitride/epoxy composites based on DPD and SPH method2024/05/01English
The effects of V doping on the intrinsic properties of SmFe10Co2 alloys: A theoretical investigation2024/05/01English
Polaronic defect enhances optoelectronic and transport properties of blue phosphorene quantum dots using first-principles methods2024/05/01English
Atomistic investigation of effect of alloying on mechanical properties and microstructural evolution of ternary FeCo-X (X = V, Nb, Mo, W)2024/05/01English
Two new members of the covalent organic frameworks family: Crystalline 2D-oxocarbon and 3D-borocarbon structures2024/05/01English
Modelling of residual stress during curing of a polymer under autoclave conditions and experimental validation2024/05/01English
Atomistic insights into chemical vapor deposition process of preparing silicon carbide materials using ReaxFF-MD simulation2024/05/01English
Development of a Zr-Nb-H-O reactive force field for molecular dynamics simulations of in-reactor corrosion2024/05/01English
Defects in magnesium and its alloys by atomistic simulation: Assessment of semi-empirical potentials2024/05/01English
Modeling of InSb and InAs whiskers growth1998/02/01English
Mesoscopic models for surface deformation2002/04/01English